9-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820143
• 分子式: C17H21ClF2N2O
• 平均质量: 342.8112464
• 单一同位素质量: 342.13104742
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)Cl)F)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H21ClF2N2O/c1-21-11-17(5-4-14(21)23)6-8-22(9-7-17)10-12-2-3-13(19)15(18)16(12)20/h2-3H,4-11H2,1H3
• InChIKey: LMXCIKXSMVSBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-2,4-difluorobenzyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1930492
• LogD (pH = 7.4): 2.5471456
• Log P: 2.6886344
• 摩尔折射率: 87.0004 cm^3
• 极化性: 33.188316 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2